GENERAL INFO

Title: 000122375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.890002877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8289 0.9799 -0.0694 3.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2456 -67.8525 -72.5693 3.2346 0.2671 0.5083

JOB |

Energies

Energy Value Units
SCF Done: -918.890001209 Eh
Zero-point correction 0.129198 Eh
Thermal correction to Energy 0.139741 Eh
Thermal correction to Enthalpy 0.140686 Eh
Thermal correction to Gibbs Free Energy 0.090645 Eh
Sum of electronic and zero-point Energies -918.760804 Eh
Sum of electronic and thermal Energies -918.750260 Eh
Sum of electronic and thermal Enthalpies -918.749316 Eh
Sum of electronic and thermal Free Energies -918.799356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8633 0.8378 0.0204 3.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0182 -67.4649 -72.6181 -2.4797 0.0438 -0.0485

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